| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3311522
Max Phase: Preclinical
Molecular Formula: C24H27NO9S
Molecular Weight: 505.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3o/c2=N\S(=O)(=O)c2ccc(C)cc2)[C@H]1O
Standard InChI: InChI=1S/C24H27NO9S/c1-14-7-9-17(10-8-14)35(29,30)25-23-16(11-15-5-3-4-6-18(15)33-23)13-32-22-20(27)19(12-26)34-24(31-2)21(22)28/h3-11,19-22,24,26-28H,12-13H2,1-2H3/b25-23-/t19-,20+,21-,22+,24+/m1/s1
Standard InChI Key: DORDHSTVQLZMAV-UJOPRZABSA-N
Associated Targets(Human)
Galectin-1 387 Activities
Galectin-3 545 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Galectin-7 120 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Galectin-8 303 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Galectin-9 186 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 505.55 | Molecular Weight (Monoisotopic): 505.1407 | AlogP: 1.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 148.02 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.28 | CX Basic pKa: | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: 0.29 |
References
| 1. Rajput VK, Leffler H, Nilsson UJ, Mukhopadhyay B.. (2014) Synthesis and evaluation of iminocoumaryl and coumaryl derivatized glycosides as galectin antagonists., 24 (15): [PMID:24973029] [10.1016/j.bmcl.2014.05.063] |
Source
Source(1):